2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 855846
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-14(11-5-3-2-4-6-11)8-7-12(16)15(10-14)9-13(17)18/h2-6H,7-10H2,1H3,(H,17,18)
• InChIKey: XHGFNPFSZSELAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-5-phenylpiperidin-1-yl)acetic acid
• IUPAC传统名: (5-methyl-2-oxo-5-phenylpiperidin-1-yl)acetic acid
• 别名: (5-methyl-2-oxo-5-phenylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.118729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04751447
• LogD (pH = 7.4): -1.6436765
• Log P: 1.4433964
• 摩尔折射率: 66.8049 cm^3
• 极化性: 26.06083 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.84
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3